[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate

C19H21ClN2O6 — CID 9079285

IUPAC[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate
SMILESCOc1cc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C19H21ClN2O6/c1-25-15-6-11(7-16(26-2)18(15)27-3)9-22-17(23)10-28-19(24)12-4-5-13(20)14(21)8-12/h4-8H,9-10,21H2,1-3H3,(H,22,23)
InChIKeyNDINCOLWGKKRPY-UHFFFAOYSA-N
MW408.84 g/mol
LogP2.42
Rot. Bonds8

About [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate (PubChem CID 9079285) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate
PubChem CID9079285
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Name[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate
SMILESCOc1cc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc(OC)c1OC
InChIInChI=1S/C19H21ClN2O6/c1-25-15-6-11(7-16(26-2)18(15)27-3)9-22-17(23)10-28-19(24)12-4-5-13(20)14(21)8-12/h4-8H,9-10,21H2,1-3H3,(H,22,23)
InChIKeyNDINCOLWGKKRPY-UHFFFAOYSA-N
XLogP2.42
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968009
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate
CID 9342618
[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571579
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079210
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate (CID 9079285) is [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate is COc1cc(CNC(=O)COC(=O)c2ccc(Cl)c(N)c2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is NDINCOLWGKKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-25-15-6-11(7-16(26-2)18(15)27-3)9-22-17(23)10-28-19(24)12-4-5-13(20)14(21)8-12/h4-8H,9-10,21H2,1-3H3,(H,22,23).
What are the key properties of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 408.84 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 9079285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).